RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188874
RefMet name	Spinacine
Systematic name	1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	167.069477 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C7H9N3O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	44095 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	YCFJXOFFQLPCHD-RXMQYKEDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1c2c(CN[C@H]1C(=O)O)nc[nH]2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Spinacine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Spinacine
External Links
Pubchem CID	162899
ChEBI ID	177618
HMDB ID	HMDB0029873
Chemspider ID	323081
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)